46820279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 12 13 13 13 15 15 15 16 17 18 18 19 19 19 20 21 21 22 22 23 24 25 26 26 26 27 27 27 17 20 10 14 23 26 24 27 9 14 29 10 11 37 16 17 10 13 28 15 30 31 14 16 32 33 34 35 36 19 38 39 20 18 21 22 40 41 42 43 23 44 25 45 24 25 46 47 48 49 50 51 52 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 6 10 13 28 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -2.3016 3.2357 2.2353 -3.6003 -6.2012 3.3862 5.2722 -0.9076 4.5435 4.2621 5.2185 1.2359 5.7891 2.3132 5.8416 -0.143 -2.0653 -3.1299 7.3143 -0.7292 -2.8535 -4.4352 -3.8824 -5.1877 -5.464 -2.2407 -7.5059 4.689 3.3367 4.1738 5.7471 1.2242 1.4996 6.6904 5.9402 5.7051 6.0738 5.7386 5.2999 7.7312 7.8874 7.4572 -0.3248 -1.8229 -4.7214 -6.454 -1.8899 -1.5899 -2.2 -7.5563 -7.8577 -8.1863 3.1079 -1.0138 2.1304 -2.9268 -2.1399 1.5983 -1.0692 1.4772 1.0215 -0.4562 -2.4585 2.661 1.2072 2.112 -3.3793 2.6083 1.6293 0.654 -3.0814 3.6004 -0.6825 1.0487 -1.6245 -1.2298 0.1069 -3.2472 -1.6538 1.5032 1.5749 -2.7431 -2.5475 2.1013 3.6976 0.849 2.2657 0.6628 -0.5255 -4.4177 -3.2912 -3.8022 -3.1525 -2.0801 4.5599 -0.9426 2.0757 0.4854 -2.7415 -3.0623 -4.3227 -1.2524 -0.9365 -2.511 0.8726 -0.2804 1.1779 -0.5259 0.059 -0.7674 0.8309 -0.5696 -0.1353 0.1027 1.222 -0.9632 -0.9878 -0.0477 0.1798 -0.3604 0.0344 0.0399 -0.0632 0.3972 -0.2482 0.3332 -0.2428 0.0505 0.3384 -0.8149 0.3685 0.8391 -1.782 1.3884 2.177 -1.9063 -1.2046 -0.4807 -1.2266 -1.9355 1.1356 0.515 -0.7694 -0.7739 0.8667 -0.4813 0.6871 -0.4657 0.5389 0.5688 -1.721 0.0466 -1.0169 1.3864 -0.3808 0.3313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02CA6BB70000000C Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.3056 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.08 18.54 5.02 0.92 8.38 0.63 -0.06 19.98 -1.76 1.86 -0.05 0.58 -0.13 -1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.157 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.4 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 12 87 91 211 257 103 162 92 122 185 88 182 65 199 112 34 169 109 137 203 230 55 117 201 21 56 143 177 207 105 90 84 131 134 94 124 74 204 198 212 83 249 222 125 148 192 265 138 111 123 113 175 263 81 140 72 6 232 43 252 132 200 172 100 97 147 96 119 30 234 158 187 244 205 29 243 246 104 15 255 2 127 46 173 236 33 239 208 19 191 7 174 242 5 39 98 25 231 241 115 106 247 240 1 216 32 82 186 260 262 93 180 225 219 48 136 13 69 196 154 76 170 141 159 85 163 258 176 161 61 80 167 108 194 195 223 193 11 120 62 68 18 197 228 79 44 57 4 27 22 155 217 250 49 209 133 37 229 233 26 58 36 150 73 59 118 10 153 126 215 151 40 206 190 20 54 60 31 261 47 142 266 38 168 99 67 256 107 235 254 264 116 214 102 248 42 221 89 63 41 149 77 189 75 121 184 71 183 213 23 8 237 86 164 70 78 145 160 51 220 24 188 14 64 267 128 52 224 114 245 130 28 144 95 165 3 45 179 101 227 110 66 226 181 35 152 259 139 9 218 53 17 157 238 202 210 166 251 146 253 50 16 171 135 178 156 129 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.08 10 0.57 11 0.3 12 0.24 14 0.57 16 0.05 17 0.33 18 0.05 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 29 0.37 3 -0.57 37 0.37 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 16 17 20 rings 6 18 21 22 23 24 25 rings 27 1 0 1 0 0 0 0 1 4